[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate

C20H20N2O5S — CID 23325383

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC=O)nc1
InChIInChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)18(27-12-23)11-26-15-6-3-14(4-7-15)9-17-19(24)28-20(25)22-17/h3-8,10,12,17-18H,2,9,11H2,1H3,(H,22,25)
InChIKeyCPHDIIXEMKLEET-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.83
Rot. Bonds9

About [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate (PubChem CID 23325383) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate
PubChem CID23325383
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate
SMILESCCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC=O)nc1
InChIInChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)18(27-12-23)11-26-15-6-3-14(4-7-15)9-17-19(24)28-20(25)22-17/h3-8,10,12,17-18H,2,9,11H2,1H3,(H,22,25)
InChIKeyCPHDIIXEMKLEET-UHFFFAOYSA-N
XLogP2.83
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate (CID 23325383) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate is CCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC=O)nc1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate?
The InChIKey is CPHDIIXEMKLEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-13-5-8-16(21-10-13)18(27-12-23)11-26-15-6-3-14(4-7-15)9-17-19(24)28-20(25)22-17/h3-8,10,12,17-18H,2,9,11H2,1H3,(H,22,25).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate has a molecular weight of 400.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate is sourced from PubChem (CID 23325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).